2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid

C18H21N3O5S — CID 7493456

IUPAC2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)CC/C(C)=N/N=C1\S[C@H](CC(=O)O)C(=O)N1c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-3-26-16(24)10-9-12(2)19-20-18-21(13-7-5-4-6-8-13)17(25)14(27-18)11-15(22)23/h4-8,14H,3,9-11H2,1-2H3,(H,22,23)/b19-12+,20-18-/t14-/m1/s1
InChIKeyGDMUZFFAUVTNPU-GILAVVNESA-N
MW391.45 g/mol
LogP2.68
Rot. Bonds8

About 2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 7493456) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
PubChem CID7493456
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)CC/C(C)=N/N=C1\S[C@H](CC(=O)O)C(=O)N1c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-3-26-16(24)10-9-12(2)19-20-18-21(13-7-5-4-6-8-13)17(25)14(27-18)11-15(22)23/h4-8,14H,3,9-11H2,1-2H3,(H,22,23)/b19-12+,20-18-/t14-/m1/s1
InChIKeyGDMUZFFAUVTNPU-GILAVVNESA-N
XLogP2.68
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid (CID 7493456) is 2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid is CCOC(=O)CC/C(C)=N/N=C1\S[C@H](CC(=O)O)C(=O)N1c1ccccc1.
What is the InChIKey of 2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is GDMUZFFAUVTNPU-GILAVVNESA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-26-16(24)10-9-12(2)19-20-18-21(13-7-5-4-6-8-13)17(25)14(27-18)11-15(22)23/h4-8,14H,3,9-11H2,1-2H3,(H,22,23)/b19-12+,20-18-/t14-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 391.45 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 7493456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).